USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -177:sc= -1.39 USER MOD Single : A 30 THR OG1 : rot -64:sc= 0.525 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.556) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc=0.000694 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 89:sc= 0.589 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0119) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.853 -3.697 -14.227 1.00 1.73 N ATOM 114 CA CYS A 10 -8.831 -4.671 -13.851 1.00 1.73 C ATOM 115 C CYS A 10 -9.397 -5.680 -12.858 1.00 1.76 C ATOM 116 O CYS A 10 -9.561 -5.385 -11.674 1.00 2.04 O ATOM 117 CB CYS A 10 -7.627 -3.969 -13.218 1.00 1.70 C ATOM 118 SG CYS A 10 -6.423 -3.546 -14.503 1.00 2.06 S ATOM 0 HA CYS A 10 -8.513 -5.190 -14.755 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.951 -3.067 -12.699 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.166 -4.617 -12.473 1.00 1.70 H new ATOM 123 N PHE A 11 -9.690 -6.879 -13.355 1.00 1.84 N ATOM 124 CA PHE A 11 -10.235 -7.932 -12.505 1.00 1.87 C ATOM 125 C PHE A 11 -9.123 -8.863 -12.032 1.00 1.89 C ATOM 126 O PHE A 11 -9.169 -9.397 -10.925 1.00 2.03 O ATOM 127 CB PHE A 11 -11.279 -8.751 -13.268 1.00 2.02 C ATOM 128 CG PHE A 11 -12.585 -7.993 -13.305 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.185 -7.573 -12.112 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.194 -7.709 -14.533 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.395 -6.869 -12.146 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.405 -7.006 -14.568 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.004 -6.586 -13.375 1.00 2.16 C ATOM 0 H PHE A 11 -9.561 -7.143 -14.332 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.705 -7.458 -11.643 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.932 -8.948 -14.282 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.421 -9.718 -12.786 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.714 -7.792 -11.165 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.730 -8.032 -15.453 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.858 -6.545 -11.226 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.876 -6.788 -15.515 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.937 -6.043 -13.402 1.00 2.16 H new ATOM 143 N ASN A 12 -8.120 -9.046 -12.886 1.00 1.97 N ATOM 144 CA ASN A 12 -6.994 -9.913 -12.549 1.00 2.02 C ATOM 145 C ASN A 12 -5.904 -9.116 -11.838 1.00 1.88 C ATOM 146 O ASN A 12 -4.913 -8.710 -12.445 1.00 1.90 O ATOM 147 CB ASN A 12 -6.409 -10.550 -13.811 1.00 2.19 C ATOM 148 CG ASN A 12 -5.625 -11.802 -13.435 1.00 2.61 C ATOM 149 OD1 ASN A 12 -4.413 -11.744 -13.229 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.251 -12.942 -13.330 1.00 3.11 N ATOM 0 H ASN A 12 -8.063 -8.611 -13.807 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.360 -10.698 -11.887 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.209 -10.805 -14.506 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.758 -9.840 -14.321 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.736 -13.785 -13.077 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.255 -12.990 -13.501 1.00 3.11 H new ATOM 157 N LEU A 13 -6.101 -8.899 -10.540 1.00 1.77 N ATOM 158 CA LEU A 13 -5.130 -8.149 -9.746 1.00 1.64 C ATOM 159 C LEU A 13 -3.812 -8.912 -9.658 1.00 1.72 C ATOM 160 O LEU A 13 -3.795 -10.136 -9.520 1.00 1.94 O ATOM 161 CB LEU A 13 -5.665 -7.912 -8.335 1.00 1.56 C ATOM 162 CG LEU A 13 -7.002 -7.176 -8.418 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.742 -7.314 -7.089 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.750 -5.694 -8.710 1.00 1.39 C ATOM 0 H LEU A 13 -6.915 -9.227 -10.020 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.962 -7.190 -10.236 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.792 -8.863 -7.817 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.950 -7.327 -7.756 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.606 -7.607 -9.217 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.696 -6.789 -7.147 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.920 -8.369 -6.880 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.139 -6.883 -6.290 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.703 -5.168 -8.770 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.147 -5.263 -7.911 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.221 -5.595 -9.658 1.00 1.39 H new ATOM 176 N ALA A 14 -2.710 -8.175 -9.742 1.00 1.59 N ATOM 177 CA ALA A 14 -1.387 -8.790 -9.672 1.00 1.66 C ATOM 178 C ALA A 14 -1.125 -9.331 -8.271 1.00 1.65 C ATOM 179 O ALA A 14 -1.415 -8.675 -7.271 1.00 1.57 O ATOM 180 CB ALA A 14 -0.303 -7.769 -10.024 1.00 1.59 C ATOM 0 H ALA A 14 -2.704 -7.162 -9.857 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.358 -9.610 -10.389 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.676 -8.244 -9.967 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.468 -7.398 -11.035 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.344 -6.937 -9.321 1.00 1.59 H new ATOM 186 N ASN A 15 -0.569 -10.538 -8.211 1.00 1.79 N ATOM 187 CA ASN A 15 -0.266 -11.165 -6.927 1.00 1.82 C ATOM 188 C ASN A 15 1.224 -11.055 -6.620 1.00 1.80 C ATOM 189 O ASN A 15 1.627 -10.918 -5.466 1.00 1.76 O ATOM 190 CB ASN A 15 -0.666 -12.642 -6.943 1.00 2.04 C ATOM 191 CG ASN A 15 -2.143 -12.772 -6.587 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.541 -12.514 -5.451 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.990 -13.162 -7.501 1.00 2.78 N ATOM 0 H ASN A 15 -0.321 -11.097 -9.027 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.835 -10.645 -6.156 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.479 -13.070 -7.928 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.059 -13.202 -6.232 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.980 -13.253 -7.273 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.662 -13.376 -8.443 1.00 2.78 H new ATOM 200 N ARG A 16 2.037 -11.112 -7.672 1.00 1.88 N ATOM 201 CA ARG A 16 3.484 -11.014 -7.509 1.00 1.89 C ATOM 202 C ARG A 16 3.898 -9.559 -7.321 1.00 1.70 C ATOM 203 O ARG A 16 3.487 -8.679 -8.077 1.00 1.66 O ATOM 204 CB ARG A 16 4.202 -11.582 -8.736 1.00 2.03 C ATOM 205 CG ARG A 16 5.566 -12.137 -8.321 1.00 2.27 C ATOM 206 CD ARG A 16 5.432 -13.623 -7.980 1.00 2.52 C ATOM 207 NE ARG A 16 5.739 -14.450 -9.150 1.00 3.05 N ATOM 208 CZ ARG A 16 5.433 -15.754 -9.200 1.00 3.51 C ATOM 209 NH1 ARG A 16 4.839 -16.354 -8.195 1.00 3.65 N ATOM 210 NH2 ARG A 16 5.731 -16.441 -10.269 1.00 4.27 N ATOM 0 H ARG A 16 1.723 -11.224 -8.636 1.00 1.88 H new ATOM 0 HA ARG A 16 3.764 -11.590 -6.627 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.600 -12.370 -9.190 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.328 -10.804 -9.489 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.286 -12.002 -9.128 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.947 -11.588 -7.459 1.00 2.27 H new ATOM 0 HD2 ARG A 16 6.106 -13.876 -7.162 1.00 2.52 H new ATOM 0 HD3 ARG A 16 4.419 -13.833 -7.635 1.00 2.52 H new ATOM 0 HE ARG A 16 6.200 -14.020 -9.952 1.00 3.05 H new ATOM 0 HH11 ARG A 16 4.601 -15.827 -7.355 1.00 3.65 H new ATOM 0 HH12 ARG A 16 4.615 -17.347 -8.254 1.00 3.65 H new ATOM 0 HH21 ARG A 16 6.192 -15.985 -11.056 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.503 -17.434 -10.317 1.00 4.27 H new ATOM 224 N LYS A 17 4.714 -9.315 -6.300 1.00 1.67 N ATOM 225 CA LYS A 17 5.177 -7.959 -6.014 1.00 1.53 C ATOM 226 C LYS A 17 6.028 -7.430 -7.165 1.00 1.51 C ATOM 227 O LYS A 17 7.008 -8.053 -7.571 1.00 1.61 O ATOM 228 CB LYS A 17 6.006 -7.933 -4.728 1.00 1.59 C ATOM 229 CG LYS A 17 5.174 -8.483 -3.569 1.00 1.98 C ATOM 230 CD LYS A 17 6.100 -8.866 -2.413 1.00 2.07 C ATOM 231 CE LYS A 17 6.580 -10.308 -2.599 1.00 2.71 C ATOM 232 NZ LYS A 17 6.805 -10.931 -1.264 1.00 3.18 N ATOM 0 H LYS A 17 5.066 -10.029 -5.662 1.00 1.67 H new ATOM 0 HA LYS A 17 4.299 -7.325 -5.891 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.910 -8.529 -4.854 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.324 -6.914 -4.509 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.452 -7.736 -3.239 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.605 -9.353 -3.897 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.954 -8.189 -2.377 1.00 2.07 H new ATOM 0 HD3 LYS A 17 5.574 -8.766 -1.463 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.840 -10.880 -3.159 1.00 2.71 H new ATOM 0 HE3 LYS A 17 7.502 -10.324 -3.180 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 7.131 -11.911 -1.389 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.526 -10.390 -0.745 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 5.915 -10.928 -0.725 1.00 3.18 H new ATOM 246 N ILE A 18 5.639 -6.267 -7.681 1.00 1.40 N ATOM 247 CA ILE A 18 6.368 -5.646 -8.785 1.00 1.41 C ATOM 248 C ILE A 18 7.467 -4.727 -8.233 1.00 1.34 C ATOM 249 O ILE A 18 7.243 -4.027 -7.244 1.00 1.25 O ATOM 250 CB ILE A 18 5.405 -4.826 -9.651 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.245 -5.719 -10.103 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.139 -4.287 -10.879 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.204 -4.878 -10.848 1.00 1.39 C ATOM 0 H ILE A 18 4.829 -5.738 -7.356 1.00 1.40 H new ATOM 0 HA ILE A 18 6.822 -6.429 -9.393 1.00 1.41 H new ATOM 0 HB ILE A 18 5.021 -3.989 -9.068 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.616 -6.513 -10.751 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.787 -6.201 -9.239 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.448 -3.705 -11.490 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.965 -3.651 -10.559 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.528 -5.120 -11.465 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.381 -5.517 -11.168 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.823 -4.100 -10.186 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.666 -4.417 -11.721 1.00 1.39 H new ATOM 265 N PRO A 19 8.665 -4.708 -8.845 1.00 1.42 N ATOM 266 CA PRO A 19 9.763 -3.850 -8.360 1.00 1.41 C ATOM 267 C PRO A 19 9.589 -2.385 -8.746 1.00 1.34 C ATOM 268 O PRO A 19 8.877 -2.053 -9.693 1.00 1.33 O ATOM 269 CB PRO A 19 10.985 -4.455 -9.036 1.00 1.55 C ATOM 270 CG PRO A 19 10.490 -5.203 -10.266 1.00 1.63 C ATOM 271 CD PRO A 19 9.008 -5.518 -10.041 1.00 1.56 C ATOM 0 HA PRO A 19 9.822 -3.831 -7.272 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.694 -3.677 -9.318 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.506 -5.131 -8.358 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.622 -4.598 -11.163 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.060 -6.120 -10.413 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.402 -5.239 -10.903 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.845 -6.582 -9.867 1.00 1.56 H new ATOM 279 N LEU A 20 10.245 -1.517 -7.985 1.00 1.32 N ATOM 280 CA LEU A 20 10.162 -0.079 -8.227 1.00 1.31 C ATOM 281 C LEU A 20 11.091 0.341 -9.360 1.00 1.40 C ATOM 282 O LEU A 20 10.734 1.165 -10.203 1.00 1.43 O ATOM 283 CB LEU A 20 10.538 0.695 -6.962 1.00 1.31 C ATOM 284 CG LEU A 20 9.700 0.196 -5.783 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.170 0.876 -4.497 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.225 0.530 -6.027 1.00 1.19 C ATOM 0 H LEU A 20 10.838 -1.781 -7.198 1.00 1.32 H new ATOM 0 HA LEU A 20 9.134 0.150 -8.508 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.599 0.566 -6.747 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.371 1.761 -7.114 1.00 1.31 H new ATOM 0 HG LEU A 20 9.818 -0.883 -5.686 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.572 0.520 -3.658 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.219 0.638 -4.322 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.054 1.956 -4.593 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.628 0.175 -5.187 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.108 1.609 -6.125 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.889 0.044 -6.943 1.00 1.19 H new ATOM 298 N GLN A 21 12.292 -0.227 -9.368 1.00 1.48 N ATOM 299 CA GLN A 21 13.279 0.100 -10.399 1.00 1.59 C ATOM 300 C GLN A 21 12.729 -0.189 -11.792 1.00 1.61 C ATOM 301 O GLN A 21 13.083 0.478 -12.765 1.00 1.69 O ATOM 302 CB GLN A 21 14.560 -0.709 -10.191 1.00 1.68 C ATOM 303 CG GLN A 21 15.685 -0.112 -11.038 1.00 1.78 C ATOM 304 CD GLN A 21 17.029 -0.429 -10.394 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.409 -1.594 -10.276 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.781 0.548 -9.964 1.00 2.28 N ATOM 0 H GLN A 21 12.607 -0.911 -8.680 1.00 1.48 H new ATOM 0 HA GLN A 21 13.502 1.164 -10.316 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.840 -0.701 -9.138 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.394 -1.750 -10.469 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.649 -0.519 -12.049 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.556 0.967 -11.124 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.467 1.514 -10.061 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.682 0.345 -9.531 1.00 2.28 H new ATOM 315 N ARG A 22 11.857 -1.187 -11.877 1.00 1.58 N ATOM 316 CA ARG A 22 11.259 -1.557 -13.157 1.00 1.64 C ATOM 317 C ARG A 22 9.972 -0.768 -13.418 1.00 1.57 C ATOM 318 O ARG A 22 9.467 -0.750 -14.539 1.00 1.65 O ATOM 319 CB ARG A 22 10.935 -3.051 -13.175 1.00 1.67 C ATOM 320 CG ARG A 22 10.946 -3.560 -14.619 1.00 1.81 C ATOM 321 CD ARG A 22 10.080 -4.816 -14.725 1.00 2.19 C ATOM 322 NE ARG A 22 10.502 -5.819 -13.745 1.00 2.69 N ATOM 323 CZ ARG A 22 9.741 -6.879 -13.436 1.00 3.31 C ATOM 324 NH1 ARG A 22 8.572 -7.066 -14.002 1.00 3.61 N ATOM 325 NH2 ARG A 22 10.170 -7.742 -12.556 1.00 4.07 N ATOM 0 H ARG A 22 11.550 -1.750 -11.084 1.00 1.58 H new ATOM 0 HA ARG A 22 11.982 -1.322 -13.938 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.665 -3.599 -12.580 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.959 -3.227 -12.724 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.569 -2.788 -15.290 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.967 -3.782 -14.929 1.00 1.81 H new ATOM 0 HD2 ARG A 22 9.034 -4.558 -14.561 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.152 -5.230 -15.731 1.00 2.19 H new ATOM 0 HE ARG A 22 11.404 -5.708 -13.282 1.00 2.69 H new ATOM 0 HH11 ARG A 22 8.226 -6.398 -14.691 1.00 3.61 H new ATOM 0 HH12 ARG A 22 8.009 -7.879 -13.753 1.00 3.61 H new ATOM 0 HH21 ARG A 22 11.077 -7.607 -12.110 1.00 4.07 H new ATOM 0 HH22 ARG A 22 9.598 -8.551 -12.315 1.00 4.07 H new ATOM 339 N LEU A 23 9.438 -0.124 -12.377 1.00 1.46 N ATOM 340 CA LEU A 23 8.205 0.648 -12.523 1.00 1.41 C ATOM 341 C LEU A 23 8.459 1.953 -13.269 1.00 1.51 C ATOM 342 O LEU A 23 9.515 2.571 -13.134 1.00 1.58 O ATOM 343 CB LEU A 23 7.611 0.971 -11.150 1.00 1.30 C ATOM 344 CG LEU A 23 6.601 -0.109 -10.762 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.266 0.010 -9.268 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.327 0.071 -11.593 1.00 1.22 C ATOM 0 H LEU A 23 9.834 -0.122 -11.437 1.00 1.46 H new ATOM 0 HA LEU A 23 7.504 0.040 -13.095 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.403 1.027 -10.404 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.125 1.946 -11.173 1.00 1.30 H new ATOM 0 HG LEU A 23 7.026 -1.094 -10.955 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.546 -0.761 -8.994 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.175 -0.117 -8.680 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.839 0.993 -9.068 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.603 -0.697 -11.320 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.902 1.056 -11.399 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.568 -0.018 -12.652 1.00 1.22 H new ATOM 358 N GLU A 24 7.466 2.366 -14.051 1.00 1.55 N ATOM 359 CA GLU A 24 7.572 3.607 -14.815 1.00 1.66 C ATOM 360 C GLU A 24 6.511 4.607 -14.356 1.00 1.63 C ATOM 361 O GLU A 24 6.772 5.806 -14.252 1.00 1.71 O ATOM 362 CB GLU A 24 7.390 3.336 -16.311 1.00 1.79 C ATOM 363 CG GLU A 24 8.283 4.282 -17.116 1.00 2.10 C ATOM 364 CD GLU A 24 7.783 5.713 -16.959 1.00 2.48 C ATOM 365 OE1 GLU A 24 6.663 5.977 -17.368 1.00 3.03 O ATOM 366 OE2 GLU A 24 8.525 6.525 -16.431 1.00 2.89 O ATOM 0 H GLU A 24 6.586 1.865 -14.173 1.00 1.55 H new ATOM 0 HA GLU A 24 8.564 4.024 -14.643 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.643 2.300 -16.537 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.346 3.477 -16.592 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.314 4.206 -16.771 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.277 3.997 -18.168 1.00 2.10 H new ATOM 373 N SER A 25 5.310 4.100 -14.084 1.00 1.54 N ATOM 374 CA SER A 25 4.213 4.957 -13.637 1.00 1.52 C ATOM 375 C SER A 25 3.011 4.112 -13.218 1.00 1.41 C ATOM 376 O SER A 25 3.098 2.888 -13.125 1.00 1.40 O ATOM 377 CB SER A 25 3.789 5.910 -14.755 1.00 1.67 C ATOM 378 OG SER A 25 3.143 5.169 -15.783 1.00 2.07 O ATOM 0 H SER A 25 5.073 3.111 -14.164 1.00 1.54 H new ATOM 0 HA SER A 25 4.565 5.535 -12.782 1.00 1.52 H new ATOM 0 HB2 SER A 25 3.116 6.673 -14.363 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.660 6.429 -15.157 1.00 1.67 H new ATOM 0 HG SER A 25 2.868 5.777 -16.501 1.00 2.07 H new ATOM 384 N TYR A 26 1.885 4.782 -12.969 1.00 1.39 N ATOM 385 CA TYR A 26 0.670 4.080 -12.561 1.00 1.30 C ATOM 386 C TYR A 26 -0.573 4.881 -12.946 1.00 1.36 C ATOM 387 O TYR A 26 -0.562 6.111 -12.955 1.00 1.44 O ATOM 388 CB TYR A 26 0.667 3.803 -11.044 1.00 1.15 C ATOM 389 CG TYR A 26 0.541 5.083 -10.231 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.436 6.150 -10.415 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.485 5.193 -9.285 1.00 1.74 C ATOM 392 CE1 TYR A 26 1.299 7.317 -9.653 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.622 6.360 -8.527 1.00 1.73 C ATOM 394 CZ TYR A 26 0.270 7.422 -8.711 1.00 1.19 C ATOM 395 OH TYR A 26 0.135 8.574 -7.963 1.00 1.28 O ATOM 0 H TYR A 26 1.790 5.795 -13.041 1.00 1.39 H new ATOM 0 HA TYR A 26 0.651 3.125 -13.085 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.159 3.135 -10.799 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.587 3.287 -10.768 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.229 6.070 -11.144 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.173 4.373 -9.140 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.988 8.137 -9.793 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.416 6.442 -7.800 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.599 8.465 -7.323 1.00 1.28 H new ATOM 405 N ARG A 27 -1.643 4.159 -13.261 1.00 1.34 N ATOM 406 CA ARG A 27 -2.898 4.801 -13.647 1.00 1.42 C ATOM 407 C ARG A 27 -4.063 4.205 -12.863 1.00 1.32 C ATOM 408 O ARG A 27 -4.582 3.142 -13.206 1.00 1.29 O ATOM 409 CB ARG A 27 -3.157 4.616 -15.143 1.00 1.57 C ATOM 410 CG ARG A 27 -4.330 5.501 -15.572 1.00 1.91 C ATOM 411 CD ARG A 27 -3.797 6.832 -16.108 1.00 2.15 C ATOM 412 NE ARG A 27 -3.706 7.823 -15.033 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.591 9.135 -15.282 1.00 2.96 C ATOM 414 NH1 ARG A 27 -3.556 9.595 -16.510 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.511 9.972 -14.284 1.00 3.60 N ATOM 0 H ARG A 27 -1.669 3.139 -13.258 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.815 5.865 -13.423 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.264 4.876 -15.712 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.379 3.571 -15.358 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.918 4.997 -16.339 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.994 5.677 -14.726 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.815 6.682 -16.556 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.453 7.202 -16.896 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.731 7.505 -14.064 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -3.617 8.950 -17.298 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -3.468 10.597 -16.677 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -3.536 9.626 -13.325 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.423 10.972 -14.463 1.00 3.60 H new ATOM 429 N ARG A 28 -4.468 4.903 -11.806 1.00 1.31 N ATOM 430 CA ARG A 28 -5.574 4.436 -10.975 1.00 1.25 C ATOM 431 C ARG A 28 -6.869 4.402 -11.780 1.00 1.35 C ATOM 432 O ARG A 28 -7.078 5.205 -12.689 1.00 1.48 O ATOM 433 CB ARG A 28 -5.761 5.357 -9.766 1.00 1.26 C ATOM 434 CG ARG A 28 -6.811 4.763 -8.820 1.00 1.25 C ATOM 435 CD ARG A 28 -6.396 5.015 -7.369 1.00 1.52 C ATOM 436 NE ARG A 28 -6.970 6.269 -6.877 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.981 6.586 -5.575 1.00 2.01 C ATOM 438 NH1 ARG A 28 -6.468 5.782 -4.674 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.509 7.717 -5.195 1.00 2.49 N ATOM 0 H ARG A 28 -4.052 5.785 -11.506 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.335 3.430 -10.631 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.814 5.481 -9.241 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.074 6.347 -10.096 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.785 5.212 -9.013 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.912 3.693 -8.999 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -6.727 4.187 -6.742 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.309 5.054 -7.298 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.375 6.923 -7.547 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -6.050 4.896 -4.960 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -6.487 6.043 -3.688 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -7.909 8.351 -5.887 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.522 7.967 -4.206 1.00 2.49 H new ATOM 453 N ILE A 29 -7.739 3.459 -11.428 1.00 1.33 N ATOM 454 CA ILE A 29 -9.019 3.319 -12.114 1.00 1.45 C ATOM 455 C ILE A 29 -10.165 3.630 -11.157 1.00 1.43 C ATOM 456 O ILE A 29 -10.176 3.178 -10.012 1.00 1.36 O ATOM 457 CB ILE A 29 -9.190 1.894 -12.647 1.00 1.51 C ATOM 458 CG1 ILE A 29 -7.963 1.502 -13.475 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.437 1.825 -13.527 1.00 1.67 C ATOM 460 CD1 ILE A 29 -7.969 -0.009 -13.716 1.00 1.70 C ATOM 0 H ILE A 29 -7.583 2.786 -10.678 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.035 4.021 -12.948 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.296 1.207 -11.808 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.969 2.033 -14.427 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.051 1.794 -12.954 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.559 0.810 -13.907 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.313 2.100 -12.939 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.330 2.515 -14.364 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.095 -0.287 -14.305 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -7.942 -0.530 -12.759 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -8.874 -0.288 -14.255 1.00 1.70 H new ATOM 472 N THR A 30 -11.130 4.405 -11.640 1.00 1.59 N ATOM 473 CA THR A 30 -12.281 4.774 -10.819 1.00 1.64 C ATOM 474 C THR A 30 -13.258 5.627 -11.626 1.00 1.87 C ATOM 475 O THR A 30 -13.849 6.578 -11.112 1.00 2.31 O ATOM 476 CB THR A 30 -11.830 5.556 -9.582 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.970 5.994 -8.857 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.002 6.767 -10.015 1.00 2.22 C ATOM 0 H THR A 30 -11.141 4.787 -12.586 1.00 1.59 H new ATOM 0 HA THR A 30 -12.778 3.857 -10.502 1.00 1.64 H new ATOM 0 HB THR A 30 -11.222 4.911 -8.947 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.480 6.630 -9.402 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.682 7.323 -9.134 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.126 6.430 -10.569 1.00 2.22 H new ATOM 0 HG23 THR A 30 -11.607 7.413 -10.651 1.00 2.22 H new ATOM 486 N SER A 31 -13.420 5.276 -12.898 1.00 2.05 N ATOM 487 CA SER A 31 -14.325 6.013 -13.775 1.00 2.29 C ATOM 488 C SER A 31 -15.756 5.945 -13.251 1.00 2.24 C ATOM 489 O SER A 31 -16.541 6.876 -13.425 1.00 2.70 O ATOM 490 CB SER A 31 -14.285 5.437 -15.190 1.00 3.07 C ATOM 491 OG SER A 31 -14.923 6.341 -16.084 1.00 3.47 O ATOM 0 H SER A 31 -12.941 4.493 -13.342 1.00 2.05 H new ATOM 0 HA SER A 31 -13.997 7.052 -13.796 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.253 5.271 -15.498 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.785 4.469 -15.215 1.00 3.07 H new ATOM 0 HG SER A 31 -14.898 5.975 -16.993 1.00 3.47 H new ATOM 497 N GLY A 32 -16.086 4.829 -12.605 1.00 2.23 N ATOM 498 CA GLY A 32 -17.429 4.648 -12.059 1.00 2.54 C ATOM 499 C GLY A 32 -18.152 3.496 -12.755 1.00 2.44 C ATOM 500 O GLY A 32 -19.016 2.845 -12.169 1.00 2.68 O ATOM 0 H GLY A 32 -15.452 4.046 -12.448 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.367 4.450 -10.989 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.002 5.568 -12.180 1.00 2.54 H new ATOM 504 N LYS A 33 -17.790 3.255 -14.013 1.00 2.37 N ATOM 505 CA LYS A 33 -18.416 2.180 -14.780 1.00 2.49 C ATOM 506 C LYS A 33 -17.992 0.818 -14.239 1.00 2.30 C ATOM 507 O LYS A 33 -18.756 -0.145 -14.278 1.00 2.48 O ATOM 508 CB LYS A 33 -18.020 2.275 -16.255 1.00 2.87 C ATOM 509 CG LYS A 33 -19.158 1.740 -17.125 1.00 3.62 C ATOM 510 CD LYS A 33 -20.190 2.846 -17.353 1.00 4.07 C ATOM 511 CE LYS A 33 -21.300 2.330 -18.270 1.00 4.74 C ATOM 512 NZ LYS A 33 -22.571 3.043 -17.960 1.00 5.35 N ATOM 0 H LYS A 33 -17.077 3.781 -14.518 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.497 2.286 -14.685 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.803 3.310 -16.518 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -17.110 1.703 -16.436 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -18.766 1.391 -18.080 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -19.628 0.884 -16.641 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.611 3.167 -16.400 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -19.711 3.718 -17.799 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -21.027 2.488 -19.313 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -21.430 1.256 -18.133 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -23.326 2.693 -18.583 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -22.833 2.871 -16.968 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -22.442 4.064 -18.112 1.00 5.35 H new ATOM 526 N CYS A 34 -16.763 0.750 -13.735 1.00 2.10 N ATOM 527 CA CYS A 34 -16.246 -0.503 -13.188 1.00 1.97 C ATOM 528 C CYS A 34 -16.972 -0.857 -11.886 1.00 2.00 C ATOM 529 O CYS A 34 -17.478 0.026 -11.195 1.00 2.06 O ATOM 530 CB CYS A 34 -14.745 -0.392 -12.908 1.00 1.79 C ATOM 531 SG CYS A 34 -13.834 -0.348 -14.472 1.00 1.82 S ATOM 0 H CYS A 34 -16.113 1.535 -13.693 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.417 -1.286 -13.926 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.539 0.509 -12.330 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.414 -1.239 -12.307 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.560 -0.251 -14.230 1.00 1.82 H new ATOM 536 N PRO A 35 -17.034 -2.153 -11.534 1.00 2.03 N ATOM 537 CA PRO A 35 -17.713 -2.593 -10.300 1.00 2.12 C ATOM 538 C PRO A 35 -16.833 -2.447 -9.060 1.00 1.98 C ATOM 539 O PRO A 35 -17.329 -2.282 -7.945 1.00 2.08 O ATOM 540 CB PRO A 35 -17.996 -4.061 -10.590 1.00 2.27 C ATOM 541 CG PRO A 35 -16.984 -4.514 -11.638 1.00 2.22 C ATOM 542 CD PRO A 35 -16.443 -3.257 -12.328 1.00 2.06 C ATOM 0 HA PRO A 35 -18.599 -1.999 -10.076 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.904 -4.658 -9.682 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.014 -4.192 -10.956 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.174 -5.074 -11.172 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.454 -5.178 -12.364 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.354 -3.226 -12.312 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.748 -3.209 -13.373 1.00 2.06 H new ATOM 550 N GLN A 36 -15.521 -2.513 -9.267 1.00 1.80 N ATOM 551 CA GLN A 36 -14.579 -2.389 -8.158 1.00 1.69 C ATOM 552 C GLN A 36 -13.377 -1.542 -8.566 1.00 1.54 C ATOM 553 O GLN A 36 -12.766 -1.766 -9.610 1.00 1.55 O ATOM 554 CB GLN A 36 -14.089 -3.769 -7.716 1.00 1.77 C ATOM 555 CG GLN A 36 -13.539 -4.530 -8.925 1.00 1.97 C ATOM 556 CD GLN A 36 -13.322 -5.992 -8.551 1.00 2.66 C ATOM 557 OE1 GLN A 36 -14.198 -6.830 -8.764 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.195 -6.351 -7.999 1.00 3.28 N ATOM 0 H GLN A 36 -15.089 -2.650 -10.181 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.098 -1.905 -7.331 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.315 -3.665 -6.956 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -14.907 -4.329 -7.263 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.235 -4.457 -9.761 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.600 -4.084 -9.252 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.469 -5.656 -7.823 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -12.040 -7.326 -7.744 1.00 3.28 H new ATOM 567 N LYS A 37 -13.046 -0.565 -7.725 1.00 1.47 N ATOM 568 CA LYS A 37 -11.913 0.315 -7.999 1.00 1.36 C ATOM 569 C LYS A 37 -10.617 -0.489 -8.045 1.00 1.24 C ATOM 570 O LYS A 37 -10.511 -1.556 -7.440 1.00 1.26 O ATOM 571 CB LYS A 37 -11.796 1.388 -6.915 1.00 1.41 C ATOM 572 CG LYS A 37 -11.101 2.624 -7.490 1.00 2.00 C ATOM 573 CD LYS A 37 -10.885 3.653 -6.377 1.00 2.27 C ATOM 574 CE LYS A 37 -12.147 4.503 -6.210 1.00 2.94 C ATOM 575 NZ LYS A 37 -12.954 3.977 -5.073 1.00 3.31 N ATOM 0 H LYS A 37 -13.541 -0.364 -6.856 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.080 0.792 -8.965 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.786 1.654 -6.544 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.231 1.002 -6.067 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -10.145 2.344 -7.931 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.706 3.056 -8.287 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -10.649 3.147 -5.441 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -10.034 4.291 -6.618 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -11.876 5.543 -6.027 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.736 4.483 -7.127 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -13.963 3.994 -5.326 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -12.665 3.000 -4.865 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -12.798 4.570 -4.233 1.00 3.31 H new ATOM 589 N ALA A 38 -9.632 0.033 -8.771 1.00 1.19 N ATOM 590 CA ALA A 38 -8.345 -0.646 -8.889 1.00 1.12 C ATOM 591 C ALA A 38 -7.297 0.291 -9.480 1.00 1.08 C ATOM 592 O ALA A 38 -7.571 1.458 -9.757 1.00 1.13 O ATOM 593 CB ALA A 38 -8.471 -1.879 -9.786 1.00 1.22 C ATOM 0 H ALA A 38 -9.698 0.914 -9.281 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.035 -0.952 -7.890 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.503 -2.373 -9.863 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.197 -2.569 -9.356 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.803 -1.574 -10.779 1.00 1.22 H new ATOM 599 N VAL A 39 -6.092 -0.238 -9.670 1.00 1.06 N ATOM 600 CA VAL A 39 -5.000 0.554 -10.230 1.00 1.05 C ATOM 601 C VAL A 39 -4.247 -0.252 -11.284 1.00 1.10 C ATOM 602 O VAL A 39 -4.276 -1.482 -11.292 1.00 1.14 O ATOM 603 CB VAL A 39 -4.019 0.979 -9.127 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.913 1.863 -9.718 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.770 1.768 -8.053 1.00 0.98 C ATOM 0 H VAL A 39 -5.847 -1.203 -9.447 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.431 1.443 -10.690 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.572 0.087 -8.688 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.223 2.159 -8.928 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.372 1.306 -10.483 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.358 2.753 -10.164 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.074 2.070 -7.270 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.220 2.654 -8.500 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.552 1.143 -7.622 1.00 0.98 H new ATOM 615 N ILE A 40 -3.557 0.467 -12.164 1.00 1.16 N ATOM 616 CA ILE A 40 -2.774 -0.171 -13.216 1.00 1.25 C ATOM 617 C ILE A 40 -1.345 0.350 -13.177 1.00 1.21 C ATOM 618 O ILE A 40 -1.111 1.558 -13.152 1.00 1.20 O ATOM 619 CB ILE A 40 -3.368 0.114 -14.596 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.860 -0.225 -14.593 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.651 -0.746 -15.640 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.483 0.199 -15.924 1.00 1.73 C ATOM 0 H ILE A 40 -3.524 1.486 -12.170 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.789 -1.247 -13.043 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.239 1.169 -14.838 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.000 -1.295 -14.438 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.358 0.284 -13.768 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.071 -0.547 -16.626 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.588 -0.504 -15.643 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.783 -1.800 -15.396 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.546 -0.043 -15.922 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.355 1.273 -16.060 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.992 -0.331 -16.741 1.00 1.73 H new ATOM 634 N PHE A 41 -0.390 -0.572 -13.164 1.00 1.24 N ATOM 635 CA PHE A 41 1.017 -0.187 -13.115 1.00 1.23 C ATOM 636 C PHE A 41 1.726 -0.545 -14.412 1.00 1.38 C ATOM 637 O PHE A 41 1.419 -1.549 -15.056 1.00 1.49 O ATOM 638 CB PHE A 41 1.735 -0.902 -11.959 1.00 1.17 C ATOM 639 CG PHE A 41 1.350 -0.338 -10.591 1.00 1.03 C ATOM 640 CD1 PHE A 41 0.531 0.800 -10.454 1.00 1.01 C ATOM 641 CD2 PHE A 41 1.838 -0.974 -9.443 1.00 0.96 C ATOM 642 CE1 PHE A 41 0.209 1.286 -9.182 1.00 0.93 C ATOM 643 CE2 PHE A 41 1.514 -0.485 -8.175 1.00 0.87 C ATOM 644 CZ PHE A 41 0.701 0.645 -8.043 1.00 0.85 C ATOM 0 H PHE A 41 -0.559 -1.578 -13.186 1.00 1.24 H new ATOM 0 HA PHE A 41 1.051 0.892 -12.965 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.497 -1.965 -11.990 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.813 -0.813 -12.095 1.00 1.17 H new ATOM 0 HD1 PHE A 41 0.151 1.299 -11.333 1.00 1.01 H new ATOM 0 HD2 PHE A 41 2.468 -1.846 -9.538 1.00 0.96 H new ATOM 0 HE1 PHE A 41 -0.421 2.158 -9.081 1.00 0.93 H new ATOM 0 HE2 PHE A 41 1.893 -0.981 -7.294 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.454 1.022 -7.061 1.00 0.85 H new ATOM 654 N LYS A 42 2.698 0.284 -14.772 1.00 1.40 N ATOM 655 CA LYS A 42 3.480 0.051 -15.978 1.00 1.55 C ATOM 656 C LYS A 42 4.951 -0.054 -15.612 1.00 1.55 C ATOM 657 O LYS A 42 5.461 0.704 -14.787 1.00 1.50 O ATOM 658 CB LYS A 42 3.285 1.186 -16.987 1.00 1.64 C ATOM 659 CG LYS A 42 4.042 0.873 -18.290 1.00 2.00 C ATOM 660 CD LYS A 42 5.189 1.870 -18.479 1.00 2.06 C ATOM 661 CE LYS A 42 4.617 3.270 -18.712 1.00 2.75 C ATOM 662 NZ LYS A 42 4.270 3.430 -20.153 1.00 2.95 N ATOM 0 H LYS A 42 2.962 1.119 -14.249 1.00 1.40 H new ATOM 0 HA LYS A 42 3.141 -0.878 -16.436 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.224 1.318 -17.197 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.645 2.124 -16.565 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.434 -0.144 -18.258 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.360 0.925 -19.139 1.00 2.00 H new ATOM 0 HD2 LYS A 42 5.833 1.871 -17.599 1.00 2.06 H new ATOM 0 HD3 LYS A 42 5.807 1.573 -19.326 1.00 2.06 H new ATOM 0 HE2 LYS A 42 3.731 3.420 -18.095 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.344 4.026 -18.416 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 3.881 4.381 -20.313 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 5.125 3.304 -20.732 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.562 2.717 -20.421 1.00 2.95 H new ATOM 676 N THR A 43 5.622 -1.009 -16.231 1.00 1.64 N ATOM 677 CA THR A 43 7.041 -1.222 -15.964 1.00 1.67 C ATOM 678 C THR A 43 7.881 -0.549 -17.049 1.00 1.80 C ATOM 679 O THR A 43 7.379 0.274 -17.815 1.00 1.84 O ATOM 680 CB THR A 43 7.359 -2.724 -15.927 1.00 1.74 C ATOM 681 OG1 THR A 43 7.264 -3.258 -17.240 1.00 1.89 O ATOM 682 CG2 THR A 43 6.368 -3.444 -15.010 1.00 1.67 C ATOM 0 H THR A 43 5.216 -1.646 -16.916 1.00 1.64 H new ATOM 0 HA THR A 43 7.281 -0.785 -14.995 1.00 1.67 H new ATOM 0 HB THR A 43 8.369 -2.868 -15.544 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.468 -4.216 -17.219 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.600 -4.509 -14.989 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.443 -3.036 -14.002 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.355 -3.301 -15.385 1.00 1.67 H new ATOM 690 N LYS A 44 9.163 -0.904 -17.112 1.00 1.88 N ATOM 691 CA LYS A 44 10.054 -0.324 -18.113 1.00 2.01 C ATOM 692 C LYS A 44 10.199 -1.258 -19.314 1.00 2.17 C ATOM 693 O LYS A 44 11.228 -1.266 -19.988 1.00 2.32 O ATOM 694 CB LYS A 44 11.437 -0.066 -17.514 1.00 2.03 C ATOM 695 CG LYS A 44 12.072 1.145 -18.199 1.00 2.23 C ATOM 696 CD LYS A 44 11.734 2.412 -17.411 1.00 2.47 C ATOM 697 CE LYS A 44 12.666 2.526 -16.204 1.00 2.77 C ATOM 698 NZ LYS A 44 13.948 3.158 -16.626 1.00 3.19 N ATOM 0 H LYS A 44 9.603 -1.582 -16.490 1.00 1.88 H new ATOM 0 HA LYS A 44 9.617 0.619 -18.440 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.353 0.112 -16.442 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.070 -0.944 -17.643 1.00 2.03 H new ATOM 0 HG2 LYS A 44 13.153 1.018 -18.257 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.705 1.231 -19.222 1.00 2.23 H new ATOM 0 HD2 LYS A 44 11.840 3.289 -18.049 1.00 2.47 H new ATOM 0 HD3 LYS A 44 10.696 2.381 -17.081 1.00 2.47 H new ATOM 0 HE2 LYS A 44 12.195 3.121 -15.422 1.00 2.77 H new ATOM 0 HE3 LYS A 44 12.856 1.539 -15.783 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.583 3.236 -15.806 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.399 2.573 -17.358 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.758 4.106 -17.008 1.00 3.19 H new ATOM 712 N LEU A 45 9.155 -2.044 -19.575 1.00 2.17 N ATOM 713 CA LEU A 45 9.178 -2.976 -20.697 1.00 2.34 C ATOM 714 C LEU A 45 8.017 -2.705 -21.660 1.00 2.39 C ATOM 715 O LEU A 45 7.641 -3.570 -22.451 1.00 2.52 O ATOM 716 CB LEU A 45 9.072 -4.413 -20.184 1.00 2.37 C ATOM 717 CG LEU A 45 10.473 -5.005 -20.019 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.448 -6.082 -18.932 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.922 -5.627 -21.342 1.00 2.68 C ATOM 0 H LEU A 45 8.293 -2.053 -19.030 1.00 2.17 H new ATOM 0 HA LEU A 45 10.119 -2.838 -21.229 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.544 -4.431 -19.230 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.491 -5.017 -20.881 1.00 2.37 H new ATOM 0 HG LEU A 45 11.169 -4.216 -19.733 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.446 -6.504 -18.815 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.128 -5.640 -17.989 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.752 -6.871 -19.217 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.920 -6.049 -21.225 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.226 -6.415 -21.628 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.940 -4.860 -22.117 1.00 2.68 H new ATOM 731 N ALA A 46 7.453 -1.498 -21.590 1.00 2.31 N ATOM 732 CA ALA A 46 6.341 -1.134 -22.465 1.00 2.37 C ATOM 733 C ALA A 46 5.150 -2.065 -22.240 1.00 2.36 C ATOM 734 O ALA A 46 4.450 -2.442 -23.181 1.00 2.48 O ATOM 735 CB ALA A 46 6.768 -1.210 -23.933 1.00 2.57 C ATOM 0 H ALA A 46 7.745 -0.765 -20.944 1.00 2.31 H new ATOM 0 HA ALA A 46 6.047 -0.112 -22.225 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.928 -0.936 -24.571 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.596 -0.522 -24.107 1.00 2.57 H new ATOM 0 HB3 ALA A 46 7.085 -2.226 -24.168 1.00 2.57 H new ATOM 741 N LYS A 47 4.925 -2.430 -20.981 1.00 2.22 N ATOM 742 CA LYS A 47 3.813 -3.317 -20.645 1.00 2.20 C ATOM 743 C LYS A 47 3.076 -2.804 -19.411 1.00 2.02 C ATOM 744 O LYS A 47 3.673 -2.211 -18.514 1.00 1.89 O ATOM 745 CB LYS A 47 4.319 -4.734 -20.374 1.00 2.26 C ATOM 746 CG LYS A 47 3.130 -5.685 -20.208 1.00 2.67 C ATOM 747 CD LYS A 47 3.517 -7.080 -20.703 1.00 2.87 C ATOM 748 CE LYS A 47 2.289 -7.767 -21.305 1.00 3.20 C ATOM 749 NZ LYS A 47 2.700 -9.051 -21.941 1.00 3.49 N ATOM 0 H LYS A 47 5.489 -2.131 -20.185 1.00 2.22 H new ATOM 0 HA LYS A 47 3.129 -3.335 -21.494 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.952 -5.068 -21.196 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.934 -4.745 -19.474 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.830 -5.730 -19.161 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.273 -5.313 -20.769 1.00 2.67 H new ATOM 0 HD2 LYS A 47 4.308 -7.006 -21.449 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.911 -7.674 -19.878 1.00 2.87 H new ATOM 0 HE2 LYS A 47 1.547 -7.954 -20.529 1.00 3.20 H new ATOM 0 HE3 LYS A 47 1.821 -7.116 -22.044 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 1.866 -9.518 -22.350 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 3.393 -8.860 -22.692 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 3.128 -9.672 -21.225 1.00 3.49 H new ATOM 763 N ASP A 48 1.769 -3.046 -19.380 1.00 2.03 N ATOM 764 CA ASP A 48 0.950 -2.607 -18.252 1.00 1.88 C ATOM 765 C ASP A 48 0.402 -3.812 -17.496 1.00 1.86 C ATOM 766 O ASP A 48 0.238 -4.896 -18.057 1.00 2.00 O ATOM 767 CB ASP A 48 -0.222 -1.749 -18.735 1.00 1.92 C ATOM 768 CG ASP A 48 0.300 -0.625 -19.624 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.912 -0.931 -20.635 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.077 0.525 -19.283 1.00 2.27 O ATOM 0 H ASP A 48 1.258 -3.538 -20.113 1.00 2.03 H new ATOM 0 HA ASP A 48 1.582 -2.014 -17.591 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.932 -2.364 -19.288 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.757 -1.333 -17.882 1.00 1.92 H new ATOM 775 N ILE A 49 0.118 -3.610 -16.213 1.00 1.70 N ATOM 776 CA ILE A 49 -0.414 -4.686 -15.382 1.00 1.69 C ATOM 777 C ILE A 49 -1.465 -4.142 -14.421 1.00 1.56 C ATOM 778 O ILE A 49 -1.503 -2.947 -14.128 1.00 1.46 O ATOM 779 CB ILE A 49 0.708 -5.346 -14.575 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.831 -5.774 -15.522 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.162 -6.578 -13.845 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.009 -6.310 -14.707 1.00 2.11 C ATOM 0 H ILE A 49 0.245 -2.721 -15.729 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.869 -5.427 -16.039 1.00 1.69 H new ATOM 0 HB ILE A 49 1.095 -4.635 -13.845 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.470 -6.541 -16.208 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.151 -4.928 -16.130 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.962 -7.046 -13.272 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.639 -6.276 -13.170 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.226 -7.290 -14.573 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.809 -6.615 -15.381 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.375 -5.530 -14.040 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.684 -7.168 -14.118 1.00 2.11 H new ATOM 794 N CYS A 50 -2.315 -5.038 -13.929 1.00 1.60 N ATOM 795 CA CYS A 50 -3.363 -4.645 -12.994 1.00 1.51 C ATOM 796 C CYS A 50 -2.853 -4.750 -11.562 1.00 1.38 C ATOM 797 O CYS A 50 -2.070 -5.640 -11.231 1.00 1.44 O ATOM 798 CB CYS A 50 -4.591 -5.543 -13.152 1.00 1.63 C ATOM 799 SG CYS A 50 -5.357 -5.244 -14.765 1.00 1.82 S ATOM 0 H CYS A 50 -2.300 -6.032 -14.159 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.642 -3.614 -13.212 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.302 -6.590 -13.064 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.307 -5.341 -12.355 1.00 1.63 H new ATOM 804 N ALA A 51 -3.303 -3.830 -10.715 1.00 1.23 N ATOM 805 CA ALA A 51 -2.879 -3.828 -9.317 1.00 1.13 C ATOM 806 C ALA A 51 -4.000 -3.328 -8.413 1.00 1.06 C ATOM 807 O ALA A 51 -4.687 -2.357 -8.728 1.00 1.05 O ATOM 808 CB ALA A 51 -1.654 -2.930 -9.133 1.00 1.03 C ATOM 0 H ALA A 51 -3.953 -3.085 -10.966 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.627 -4.853 -9.044 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.350 -2.939 -8.086 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.836 -3.299 -9.751 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.902 -1.911 -9.430 1.00 1.03 H new ATOM 814 N ASP A 52 -4.170 -4.003 -7.279 1.00 1.07 N ATOM 815 CA ASP A 52 -5.201 -3.626 -6.325 1.00 1.06 C ATOM 816 C ASP A 52 -4.638 -2.628 -5.308 1.00 0.96 C ATOM 817 O ASP A 52 -3.443 -2.650 -5.015 1.00 0.93 O ATOM 818 CB ASP A 52 -5.713 -4.860 -5.582 1.00 1.20 C ATOM 819 CG ASP A 52 -4.543 -5.599 -4.942 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.837 -4.985 -4.158 1.00 2.22 O ATOM 821 OD2 ASP A 52 -4.369 -6.768 -5.243 1.00 2.15 O ATOM 0 H ASP A 52 -3.609 -4.809 -7.002 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.023 -3.166 -6.873 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.430 -4.564 -4.817 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.238 -5.520 -6.273 1.00 1.20 H new ATOM 826 N PRO A 53 -5.480 -1.741 -4.754 1.00 0.98 N ATOM 827 CA PRO A 53 -5.018 -0.744 -3.770 1.00 1.00 C ATOM 828 C PRO A 53 -4.896 -1.303 -2.347 1.00 1.09 C ATOM 829 O PRO A 53 -4.628 -0.558 -1.404 1.00 1.21 O ATOM 830 CB PRO A 53 -6.113 0.311 -3.841 1.00 1.10 C ATOM 831 CG PRO A 53 -7.369 -0.380 -4.361 1.00 1.13 C ATOM 832 CD PRO A 53 -6.927 -1.668 -5.062 1.00 1.07 C ATOM 0 HA PRO A 53 -4.016 -0.379 -3.995 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.292 0.747 -2.858 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.820 1.126 -4.503 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.051 -0.604 -3.541 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.905 0.269 -5.053 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.464 -2.538 -4.683 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.109 -1.625 -6.136 1.00 1.07 H new ATOM 840 N LYS A 54 -5.096 -2.613 -2.195 1.00 1.09 N ATOM 841 CA LYS A 54 -5.001 -3.231 -0.875 1.00 1.23 C ATOM 842 C LYS A 54 -3.763 -4.127 -0.769 1.00 1.25 C ATOM 843 O LYS A 54 -3.682 -4.985 0.110 1.00 1.42 O ATOM 844 CB LYS A 54 -6.246 -4.075 -0.593 1.00 1.34 C ATOM 845 CG LYS A 54 -7.333 -3.188 0.019 1.00 1.87 C ATOM 846 CD LYS A 54 -8.569 -4.035 0.328 1.00 2.30 C ATOM 847 CE LYS A 54 -9.259 -3.494 1.581 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.969 -4.605 2.277 1.00 3.39 N ATOM 0 H LYS A 54 -5.321 -3.255 -2.955 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.922 -2.428 -0.143 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.608 -4.529 -1.516 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.000 -4.890 0.088 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -6.964 -2.719 0.931 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.593 -2.385 -0.670 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -9.258 -4.014 -0.517 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.281 -5.075 0.479 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -8.524 -3.044 2.248 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.966 -2.710 1.310 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.438 -4.237 3.129 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.681 -5.015 1.639 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.284 -5.339 2.549 1.00 3.39 H new ATOM 862 N LYS A 55 -2.795 -3.920 -1.664 1.00 1.14 N ATOM 863 CA LYS A 55 -1.573 -4.720 -1.640 1.00 1.19 C ATOM 864 C LYS A 55 -0.442 -3.938 -0.976 1.00 1.18 C ATOM 865 O LYS A 55 -0.428 -2.706 -0.990 1.00 1.12 O ATOM 866 CB LYS A 55 -1.152 -5.104 -3.063 1.00 1.15 C ATOM 867 CG LYS A 55 -1.682 -6.501 -3.396 1.00 1.31 C ATOM 868 CD LYS A 55 -0.829 -7.554 -2.686 1.00 1.80 C ATOM 869 CE LYS A 55 -1.062 -8.920 -3.332 1.00 2.02 C ATOM 870 NZ LYS A 55 -2.172 -9.621 -2.626 1.00 2.31 N ATOM 0 H LYS A 55 -2.833 -3.217 -2.402 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.773 -5.627 -1.069 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.540 -4.377 -3.777 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.066 -5.086 -3.149 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.723 -6.590 -3.084 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.657 -6.664 -4.474 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.226 -7.286 -2.749 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.086 -7.592 -1.627 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -1.307 -8.798 -4.387 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -0.151 -9.517 -3.283 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -2.331 -10.550 -3.065 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -1.920 -9.750 -1.625 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -3.040 -9.053 -2.694 1.00 2.31 H new ATOM 884 N LYS A 56 0.503 -4.667 -0.393 1.00 1.29 N ATOM 885 CA LYS A 56 1.634 -4.036 0.277 1.00 1.34 C ATOM 886 C LYS A 56 2.583 -3.419 -0.742 1.00 1.24 C ATOM 887 O LYS A 56 3.073 -2.304 -0.561 1.00 1.23 O ATOM 888 CB LYS A 56 2.401 -5.058 1.118 1.00 1.51 C ATOM 889 CG LYS A 56 1.514 -5.544 2.265 1.00 2.15 C ATOM 890 CD LYS A 56 2.378 -6.242 3.318 1.00 2.42 C ATOM 891 CE LYS A 56 1.586 -6.376 4.621 1.00 3.16 C ATOM 892 NZ LYS A 56 2.476 -6.914 5.689 1.00 3.69 N ATOM 0 H LYS A 56 0.509 -5.687 -0.370 1.00 1.29 H new ATOM 0 HA LYS A 56 1.242 -3.254 0.927 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.705 -5.901 0.497 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.312 -4.609 1.514 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.986 -4.702 2.712 1.00 2.15 H new ATOM 0 HG3 LYS A 56 0.757 -6.231 1.887 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.681 -7.226 2.961 1.00 2.42 H new ATOM 0 HD3 LYS A 56 3.290 -5.671 3.492 1.00 2.42 H new ATOM 0 HE2 LYS A 56 1.188 -5.406 4.919 1.00 3.16 H new ATOM 0 HE3 LYS A 56 0.733 -7.039 4.475 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 1.939 -7.006 6.575 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.835 -7.847 5.404 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.275 -6.265 5.834 1.00 3.69 H new ATOM 906 N TRP A 57 2.837 -4.155 -1.819 1.00 1.22 N ATOM 907 CA TRP A 57 3.729 -3.663 -2.861 1.00 1.16 C ATOM 908 C TRP A 57 3.026 -2.611 -3.716 1.00 1.02 C ATOM 909 O TRP A 57 3.669 -1.732 -4.289 1.00 0.98 O ATOM 910 CB TRP A 57 4.242 -4.809 -3.746 1.00 1.22 C ATOM 911 CG TRP A 57 3.106 -5.510 -4.424 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.390 -6.526 -3.891 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.561 -5.280 -5.756 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.433 -6.928 -4.805 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.499 -6.191 -5.971 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.878 -4.377 -6.786 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.778 -6.205 -7.165 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.156 -4.389 -7.990 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.108 -5.301 -8.179 1.00 1.20 C ATOM 0 H TRP A 57 2.444 -5.080 -1.992 1.00 1.22 H new ATOM 0 HA TRP A 57 4.588 -3.204 -2.371 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.930 -4.416 -4.494 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.803 -5.520 -3.139 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.541 -6.954 -2.911 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.761 -7.677 -4.638 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.682 -3.669 -6.650 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.029 -6.909 -7.305 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.409 -3.692 -8.775 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.556 -5.305 -9.107 1.00 1.20 H new ATOM 930 N VAL A 58 1.695 -2.693 -3.783 1.00 0.97 N ATOM 931 CA VAL A 58 0.933 -1.719 -4.557 1.00 0.87 C ATOM 932 C VAL A 58 0.783 -0.436 -3.748 1.00 0.89 C ATOM 933 O VAL A 58 0.892 0.666 -4.283 1.00 0.88 O ATOM 934 CB VAL A 58 -0.455 -2.265 -4.920 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.228 -1.226 -5.745 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.294 -3.540 -5.748 1.00 0.93 C ATOM 0 H VAL A 58 1.135 -3.409 -3.320 1.00 0.97 H new ATOM 0 HA VAL A 58 1.472 -1.515 -5.482 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.005 -2.481 -4.004 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.212 -1.621 -5.998 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.343 -0.312 -5.163 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.678 -1.006 -6.660 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.277 -3.931 -6.008 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.260 -3.314 -6.659 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.251 -4.284 -5.167 1.00 0.93 H new ATOM 946 N GLN A 59 0.540 -0.594 -2.449 1.00 0.99 N ATOM 947 CA GLN A 59 0.387 0.562 -1.572 1.00 1.08 C ATOM 948 C GLN A 59 1.685 1.354 -1.538 1.00 1.13 C ATOM 949 O GLN A 59 1.687 2.585 -1.578 1.00 1.21 O ATOM 950 CB GLN A 59 0.024 0.126 -0.151 1.00 1.22 C ATOM 951 CG GLN A 59 -0.434 1.342 0.656 1.00 1.67 C ATOM 952 CD GLN A 59 -0.160 1.105 2.137 1.00 2.01 C ATOM 953 OE1 GLN A 59 -0.766 0.229 2.755 1.00 2.67 O ATOM 954 NE2 GLN A 59 0.725 1.842 2.750 1.00 2.31 N ATOM 0 H GLN A 59 0.446 -1.498 -1.986 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.418 1.184 -1.963 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.767 -0.623 -0.180 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.885 -0.339 0.329 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.091 2.235 0.317 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.498 1.518 0.496 1.00 1.67 H new ATOM 0 HE21 GLN A 59 1.227 2.568 2.238 1.00 2.31 H new ATOM 0 HE22 GLN A 59 0.915 1.693 3.741 1.00 2.31 H new ATOM 963 N ASP A 60 2.794 0.628 -1.487 1.00 1.13 N ATOM 964 CA ASP A 60 4.100 1.267 -1.480 1.00 1.20 C ATOM 965 C ASP A 60 4.387 1.846 -2.862 1.00 1.12 C ATOM 966 O ASP A 60 5.043 2.878 -2.998 1.00 1.20 O ATOM 967 CB ASP A 60 5.193 0.256 -1.114 1.00 1.26 C ATOM 968 CG ASP A 60 6.214 0.912 -0.189 1.00 1.41 C ATOM 969 OD1 ASP A 60 5.803 1.680 0.665 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.392 0.638 -0.350 1.00 1.75 O ATOM 0 H ASP A 60 2.815 -0.391 -1.450 1.00 1.13 H new ATOM 0 HA ASP A 60 4.097 2.064 -0.736 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.750 -0.611 -0.625 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.685 -0.104 -2.017 1.00 1.26 H new ATOM 975 N SER A 61 3.877 1.164 -3.888 1.00 1.01 N ATOM 976 CA SER A 61 4.067 1.608 -5.263 1.00 0.96 C ATOM 977 C SER A 61 3.318 2.912 -5.512 1.00 0.98 C ATOM 978 O SER A 61 3.880 3.875 -6.034 1.00 1.05 O ATOM 979 CB SER A 61 3.562 0.547 -6.240 1.00 0.90 C ATOM 980 OG SER A 61 4.618 -0.353 -6.544 1.00 0.96 O ATOM 0 H SER A 61 3.333 0.307 -3.791 1.00 1.01 H new ATOM 0 HA SER A 61 5.133 1.769 -5.421 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.722 0.006 -5.805 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.198 1.020 -7.152 1.00 0.90 H new ATOM 0 HG SER A 61 4.625 -1.082 -5.889 1.00 0.96 H new ATOM 986 N MET A 62 2.041 2.936 -5.133 1.00 0.97 N ATOM 987 CA MET A 62 1.231 4.138 -5.326 1.00 1.03 C ATOM 988 C MET A 62 1.804 5.293 -4.511 1.00 1.17 C ATOM 989 O MET A 62 1.849 6.433 -4.973 1.00 1.25 O ATOM 990 CB MET A 62 -0.228 3.894 -4.916 1.00 1.03 C ATOM 991 CG MET A 62 -0.298 3.460 -3.450 1.00 1.58 C ATOM 992 SD MET A 62 -2.019 3.113 -3.007 1.00 1.92 S ATOM 993 CE MET A 62 -2.236 4.486 -1.849 1.00 1.85 C ATOM 0 H MET A 62 1.552 2.153 -4.699 1.00 0.97 H new ATOM 0 HA MET A 62 1.255 4.392 -6.386 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.812 4.803 -5.062 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.669 3.126 -5.552 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.316 2.573 -3.292 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.103 4.244 -2.808 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.248 4.465 -1.446 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.519 4.391 -1.034 1.00 1.85 H new ATOM 0 HE3 MET A 62 -2.072 5.430 -2.369 1.00 1.85 H new ATOM 1003 N LYS A 63 2.256 4.982 -3.299 1.00 1.24 N ATOM 1004 CA LYS A 63 2.840 6.000 -2.434 1.00 1.40 C ATOM 1005 C LYS A 63 4.203 6.407 -2.980 1.00 1.44 C ATOM 1006 O LYS A 63 4.585 7.577 -2.947 1.00 1.58 O ATOM 1007 CB LYS A 63 3.007 5.467 -1.010 1.00 1.47 C ATOM 1008 CG LYS A 63 1.741 5.763 -0.204 1.00 1.72 C ATOM 1009 CD LYS A 63 2.071 5.751 1.290 1.00 1.92 C ATOM 1010 CE LYS A 63 1.141 6.718 2.026 1.00 2.24 C ATOM 1011 NZ LYS A 63 -0.237 6.153 2.059 1.00 2.73 N ATOM 0 H LYS A 63 2.230 4.044 -2.898 1.00 1.24 H new ATOM 0 HA LYS A 63 2.173 6.862 -2.411 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.195 4.394 -1.032 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.871 5.932 -0.535 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.334 6.733 -0.489 1.00 1.72 H new ATOM 0 HG3 LYS A 63 0.975 5.019 -0.424 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.956 4.744 1.690 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.110 6.040 1.446 1.00 1.92 H new ATOM 0 HE2 LYS A 63 1.502 6.885 3.041 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.137 7.687 1.526 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 -0.858 6.785 2.603 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 -0.599 6.063 1.088 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 -0.217 5.216 2.509 1.00 2.73 H new ATOM 1025 N TYR A 64 4.924 5.416 -3.493 1.00 1.34 N ATOM 1026 CA TYR A 64 6.244 5.647 -4.067 1.00 1.39 C ATOM 1027 C TYR A 64 6.119 6.561 -5.285 1.00 1.43 C ATOM 1028 O TYR A 64 6.853 7.539 -5.426 1.00 1.56 O ATOM 1029 CB TYR A 64 6.873 4.296 -4.467 1.00 1.30 C ATOM 1030 CG TYR A 64 8.138 4.492 -5.278 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.178 5.290 -4.787 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.260 3.872 -6.528 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.341 5.466 -5.547 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.421 4.048 -7.287 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.463 4.845 -6.797 1.00 1.48 C ATOM 1036 OH TYR A 64 11.608 5.020 -7.547 1.00 1.57 O ATOM 0 H TYR A 64 4.616 4.444 -3.523 1.00 1.34 H new ATOM 0 HA TYR A 64 6.887 6.131 -3.332 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.100 3.719 -3.570 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.154 3.716 -5.046 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.084 5.769 -3.824 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.456 3.257 -6.906 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.145 6.081 -5.169 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.514 3.570 -8.251 1.00 1.59 H new ATOM 0 HH TYR A 64 11.529 4.520 -8.386 1.00 1.57 H new ATOM 1046 N LEU A 65 5.179 6.227 -6.158 1.00 1.34 N ATOM 1047 CA LEU A 65 4.960 7.018 -7.361 1.00 1.41 C ATOM 1048 C LEU A 65 4.436 8.397 -6.992 1.00 1.53 C ATOM 1049 O LEU A 65 4.886 9.415 -7.521 1.00 1.67 O ATOM 1050 CB LEU A 65 3.959 6.316 -8.278 1.00 1.32 C ATOM 1051 CG LEU A 65 4.590 5.026 -8.802 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.546 4.210 -9.563 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.747 5.374 -9.739 1.00 1.41 C ATOM 0 H LEU A 65 4.561 5.422 -6.058 1.00 1.34 H new ATOM 0 HA LEU A 65 5.910 7.125 -7.885 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.041 6.093 -7.734 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.687 6.967 -9.109 1.00 1.32 H new ATOM 0 HG LEU A 65 4.961 4.438 -7.962 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.002 3.292 -9.934 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.721 3.962 -8.895 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.170 4.794 -10.403 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.200 4.456 -10.115 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.373 5.963 -10.576 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.495 5.951 -9.195 1.00 1.41 H new ATOM 1065 N ASP A 66 3.488 8.418 -6.067 1.00 1.50 N ATOM 1066 CA ASP A 66 2.907 9.676 -5.610 1.00 1.63 C ATOM 1067 C ASP A 66 3.979 10.534 -4.943 1.00 1.79 C ATOM 1068 O ASP A 66 3.953 11.763 -5.025 1.00 1.95 O ATOM 1069 CB ASP A 66 1.780 9.417 -4.607 1.00 1.59 C ATOM 1070 CG ASP A 66 0.450 9.325 -5.346 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.061 10.311 -5.950 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.160 8.270 -5.297 1.00 1.88 O ATOM 0 H ASP A 66 3.105 7.585 -5.619 1.00 1.50 H new ATOM 0 HA ASP A 66 2.502 10.198 -6.477 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.970 8.492 -4.062 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.744 10.219 -3.870 1.00 1.59 H new ATOM 1077 N GLN A 67 4.922 9.869 -4.281 1.00 1.77 N ATOM 1078 CA GLN A 67 6.005 10.571 -3.599 1.00 1.93 C ATOM 1079 C GLN A 67 6.848 11.366 -4.596 1.00 1.94 C ATOM 1080 O GLN A 67 7.467 12.369 -4.240 1.00 1.94 O ATOM 1081 CB GLN A 67 6.908 9.578 -2.864 1.00 1.99 C ATOM 1082 CG GLN A 67 6.383 9.368 -1.442 1.00 2.39 C ATOM 1083 CD GLN A 67 7.135 8.213 -0.789 1.00 2.65 C ATOM 1084 OE1 GLN A 67 6.528 7.229 -0.365 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.434 8.274 -0.680 1.00 3.00 N ATOM 0 H GLN A 67 4.959 8.853 -4.202 1.00 1.77 H new ATOM 0 HA GLN A 67 5.556 11.257 -2.880 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.933 8.628 -3.398 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.931 9.953 -2.834 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.513 10.278 -0.857 1.00 2.39 H new ATOM 0 HG3 GLN A 67 5.315 9.154 -1.465 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.938 9.089 -1.031 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.946 7.507 -0.244 1.00 3.00 H new